propan-2-yl 2-phenyl-7,7-bis(phenylsulfanyl)heptanoate

C28H32O2S2 — CID 101106184

IUPACpropan-2-yl 2-phenyl-7,7-bis(phenylsulfanyl)heptanoate
SMILESCC(C)OC(=O)C(CCCCC(Sc1ccccc1)Sc1ccccc1)c1ccccc1
InChIInChI=1S/C28H32O2S2/c1-22(2)30-28(29)26(23-14-6-3-7-15-23)20-12-13-21-27(31-24-16-8-4-9-17-24)32-25-18-10-5-11-19-25/h3-11,14-19,22,26-27H,12-13,20-21H2,1-2H3
InChIKeyIBSTZDLJLGMGRO-UHFFFAOYSA-N
MW464.70 g/mol
LogP8.19
Rot. Bonds12

About propan-2-yl 2-phenyl-7,7-bis(phenylsulfanyl)heptanoate

propan-2-yl 2-phenyl-7,7-bis(phenylsulfanyl)heptanoate (PubChem CID 101106184) has the molecular formula C28H32O2S2 and a molecular weight of 464.70 g/mol. Its IUPAC name is propan-2-yl 2-phenyl-7,7-bis(phenylsulfanyl)heptanoate.

Molecular Properties

Compound Namepropan-2-yl 2-phenyl-7,7-bis(phenylsulfanyl)heptanoate
PubChem CID101106184
Molecular FormulaC28H32O2S2
Molecular Weight464.70 g/mol
Exact Mass464.18
IUPAC Namepropan-2-yl 2-phenyl-7,7-bis(phenylsulfanyl)heptanoate
SMILESCC(C)OC(=O)C(CCCCC(Sc1ccccc1)Sc1ccccc1)c1ccccc1
InChIInChI=1S/C28H32O2S2/c1-22(2)30-28(29)26(23-14-6-3-7-15-23)20-12-13-21-27(31-24-16-8-4-9-17-24)32-25-18-10-5-11-19-25/h3-11,14-19,22,26-27H,12-13,20-21H2,1-2H3
InChIKeyIBSTZDLJLGMGRO-UHFFFAOYSA-N
XLogP8.19
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.70
LogP ≤ 58.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

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ethyl (2R)-2-[3-fluoro-2-(2-methoxy-2-oxoethyl)phenyl]-2-phenylsulfanylacetate
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Ethyl 3-phenyl-2-(phenylsulfanyl)propanoate
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Methyl 2-phenyl-2-phenylsulfanylpent-4-enoate
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(12R)-12-methyl-3,3-bis(phenylsulfanyl)-oxacyclotridecan-2-one
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Hexasoniumiodid
CID 129669828

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-phenyl-7,7-bis(phenylsulfanyl)heptanoate?
The IUPAC name of propan-2-yl 2-phenyl-7,7-bis(phenylsulfanyl)heptanoate (CID 101106184) is propan-2-yl 2-phenyl-7,7-bis(phenylsulfanyl)heptanoate.
What is the SMILES notation for propan-2-yl 2-phenyl-7,7-bis(phenylsulfanyl)heptanoate?
The canonical SMILES for propan-2-yl 2-phenyl-7,7-bis(phenylsulfanyl)heptanoate is CC(C)OC(=O)C(CCCCC(Sc1ccccc1)Sc1ccccc1)c1ccccc1.
What is the InChIKey of propan-2-yl 2-phenyl-7,7-bis(phenylsulfanyl)heptanoate?
The InChIKey is IBSTZDLJLGMGRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32O2S2/c1-22(2)30-28(29)26(23-14-6-3-7-15-23)20-12-13-21-27(31-24-16-8-4-9-17-24)32-25-18-10-5-11-19-25/h3-11,14-19,22,26-27H,12-13,20-21H2,1-2H3.
What are the key properties of propan-2-yl 2-phenyl-7,7-bis(phenylsulfanyl)heptanoate?
propan-2-yl 2-phenyl-7,7-bis(phenylsulfanyl)heptanoate has a molecular weight of 464.70 g/mol, XLogP of 8.19, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-phenyl-7,7-bis(phenylsulfanyl)heptanoate is sourced from PubChem (CID 101106184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).